Detailed information for compound 1754961

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.692 | Formula: C31H45NO6
  • H donors: 2 H acceptors: 5 LogP: 6.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1C/C=C/C=C(/C#N)\[C@H](O)[C@@H](C)C[C@@H](C[C@@H](C[C@@H]([C@H](CC(=O)O1)O)C)C)C
  • InChi: 1S/C31H45NO6/c1-6-14-37-31(36)26-12-9-11-25(26)28-13-8-7-10-24(19-32)30(35)23(5)17-21(3)15-20(2)16-22(4)27(33)18-29(34)38-28/h1,7-8,10,20-23,25-28,30,33,35H,9,11-18H2,2-5H3/b8-7+,24-10-/t20-,21+,22-,23-,25+,26+,27-,28-,30+/m0/s1
  • InChiKey: AJANTIZONOIPFL-OZUMBJIGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Schistosoma mansoni tyrosine kinase 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0939 1 1
Onchocerca volvulus 0.0939 1 1
Schistosoma mansoni vav2 0.0567 0.2748 0.2748
Schistosoma mansoni nck2/grb4 0.0567 0.2748 0.2748
Brugia malayi Serotonin receptor 0.0568899 0 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0939 1 1
Schistosoma mansoni suppressor of cytokine signaling 0.0567 0.2748 0.2748
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Schistosoma mansoni tyrosine kinase 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0939 1 1
Brugia malayi protein-tyrosine kinase 0.0939 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0939 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0567 0.2748 0.2748
Schistosoma mansoni adapter molecule crk 0.0567 0.2748 0.2748
Schistosoma mansoni hypothetical protein 0.0567 0.2748 0.2748
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Onchocerca volvulus 0.0939 1 1
Echinococcus multilocularis conserved hypothetical protein 0.0804 0.7356 0.6354
Loa Loa (eye worm) TK/ABL protein kinase 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0939 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Onchocerca volvulus 0.0939 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0939 1 1
Onchocerca volvulus 0.0939 1 1
Echinococcus multilocularis tyrosine kinase 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0939 1 1
Schistosoma mansoni SH2A 0.0567 0.2748 0.2748
Brugia malayi Protein kinase domain containing protein 0.0939 1 1
Onchocerca volvulus 0.0939 1 1
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0567 0.2748 0.2748
Brugia malayi Serotonin receptor 0.0576 0.2926 0.0245
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0939 1 1
Schistosoma mansoni tyrosine kinase 0.0939 1 1
Echinococcus multilocularis c src tyrosine kinase 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0939 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0939 1 1
Loa Loa (eye worm) SRC-1 0.0939 1 1
Brugia malayi Protein kinase domain containing protein 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase shark 0.0939 1 1
Schistosoma mansoni tyrosine-protein kinase zap-70 0.0567 0.2748 0.2748
Brugia malayi Protein kinase domain containing protein 0.0939 1 1
Loa Loa (eye worm) TK protein kinase 0.0939 1 1
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0567 0.2748 0.2748
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0939 1 1
Schistosoma mansoni GTPase activating protein 0.0567 0.2748 0.2748
Schistosoma mansoni tensin-related 0.0567 0.2748 0.2748
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0939 1 1
Schistosoma mansoni tyrosine kinase 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0939 1 1
Schistosoma mansoni tensin 0.0567 0.2748 0.2748
Schistosoma mansoni tyrosine kinase 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0939 1 1
Loa Loa (eye worm) hypothetical protein 0.0939 1 1
Echinococcus granulosus hypothetical protein 0.0844 0.8151 0.745
Brugia malayi hypothetical protein 0.0939 1 1
Brugia malayi SH2 domain containing protein 0.0939 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0567 0.2748 0.2748
Schistosoma mansoni signal transduction protein lnk-related 0.0567 0.2748 0.2748
Echinococcus multilocularis tyrosine protein kinase shark 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0939 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0939 1 1
Schistosoma mansoni tyrosine kinase 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0939 1 1
Schistosoma mansoni tensin 0.0567 0.2748 0.2748
Echinococcus granulosus hypothetical protein 0.0836743 1 0.5
Schistosoma mansoni shc transforming protein 0.0567 0.2748 0.2748
Onchocerca volvulus 0.0939 1 1
Echinococcus granulosus tyrosine kinase 0.0939 1 1
Schistosoma mansoni hypothetical protein 0.0567 0.2748 0.2748
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0939 1 1
Schistosoma mansoni tensin-related 0.0567 0.2748 0.2748
Brugia malayi SRC-1 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0939 1 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0939 1 1
Echinococcus granulosus c src tyrosine kinase 0.0939 1 1
Brugia malayi Protein kinase domain containing protein 0.0939 1 1
Schistosoma mansoni suppressor of cytokine signaling 0.0567 0.2748 0.2748
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0939 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Brugia malayi SH2 domain containing protein 0.0939 1 1
Echinococcus multilocularis conserved hypothetical protein 0.0803531 0.876005 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0939 1 1
Echinococcus granulosus tyrosine protein kinase Srms 0.0939 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Echinococcus granulosus tyrosine kinase 0.0939 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0939 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0567 0.2748 0.2748
Echinococcus granulosus tyrosine protein kinase ABL1 0.0939 1 1
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0567 0.2748 0.2748
Loa Loa (eye worm) TK/FER protein kinase 0.0939 1 1
Schistosoma mansoni tensin 0.0567 0.2748 0.2748

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.6 ng/ml Antimalarial activity against Plasmodium falciparum K1 infected in human erythrocytes after 72 hrs by lactate dehydrogenase assay ChEMBL. 23499502

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 23499502

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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